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    CAS 1778-09-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ethanone, 1-[4-(methylthio)phenyl]-, 1-[4-(methylthio)phenyl]ethan-1-one, Einecs 217-213-1, Ethanone, 1-(4-(methylthio)phenyl)-, Nsc 403927, Refchem:424467
    Molecular Formula
    C9H10OS
    Molecular Weight
    166.24  g/mol
    InChI Key
    JECUZQLBQKNEMW-UHFFFAOYSA-N
    FDA UNII
    FN9JM37X2P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-methylsulfanylphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
    2.1.3 InChI Key
    JECUZQLBQKNEMW-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    FN9JM37X2P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ethanone, 1-[4-(methylthio)phenyl]-

    2. 1-[4-(methylthio)phenyl]ethan-1-one

    3. Einecs 217-213-1

    4. Ethanone, 1-(4-(methylthio)phenyl)-

    5. Nsc 403927

    6. Refchem:424467

    7. 217-213-1

    8. 1778-09-2

    9. 4'-(methylthio)acetophenone

    10. 1-(4-(methylthio)phenyl)ethanone

    11. 1-(4-methylsulfanylphenyl)ethanone

    12. 4-(methylthio)acetophenone

    13. 4'-methylthioacetophenone

    14. 1-[4-(methylsulfanyl)phenyl]ethan-1-one

    15. 1-[4-(methylsulfanyl)phenyl]ethanone

    16. 4'-(methylmercapto)acetophenone

    17. 1-[4-(methylthio)phenyl]ethanone

    18. P-(methylthio)acetophenone

    19. Mfcd00039835

    20. 1-acetyl-4-(methylthio)benzene

    21. 4-acetylphenyl Methyl Sulfide

    22. 4-(methylsulfenyl)acetophenone

    23. 4-(acetyl)thioanisole

    24. Nsc-403927

    25. 1-acetyl-4-methylthiobenzene

    26. 4-acetylthioanisole

    27. Nsc403927

    28. 4-methylthioacetophenone

    29. Fn9jm37x2p

    30. P-acetylphenyl Methyl Sulfide

    31. 4'-(methylthio) Acetophenone

    32. P-(methylmercapto)acetophenone

    33. Schembl195320

    34. Schembl195321

    35. 4-ch3s-c6h4-coch3

    36. Dtxsid3075129

    37. 1-(4-methylthiophenyl)ethan-1-one

    38. 4'-(methylthio)acetophenone, 97%

    39. Bbl009965

    40. Sbb088031

    41. Stk801365

    42. 1-(4-methylsulfanyl-phenyl)-ethanone

    43. Akos000123187

    44. Cs-w017854

    45. Fs-1766

    46. 1-(4-methylsulphanylphenyl)-1-ethanone

    47. 1-[4-(methylsulfanyl)phenyl]ethanone #

    48. Ncgc00342931-01

    49. St088589

    50. Sy050241

    51. Db-016680

    52. M1672

    53. Ns00021763

    54. En300-11162

    55. F14884

    56. Ab01334813-02

    57. Ab-131/40227350

    58. F023852

    59. 4 Inverted Exclamation Marka-(methylthio)acetophenone

    60. Z57036277

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 166.24 g/mol
    Molecular Formula C9H10OS
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area42.4
    Heavy Atom Count11
    Formal Charge0
    Complexity136
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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